%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
0 1
C 0.006157 -2.007071 0.000148
N 0.009501 -3.177879 0.000124
Ir -0.000032 0.049224 -0.000024
C -0.006306 1.93949 0.00002
P 2.310168 -0.142392 -0.000039
P -2.309146 -0.156172 -0.000036
O -0.010398 3.098864 0.000168
H 3.134866 1.002608 -0.000322
H 2.880477 -0.850952 1.077271
H 2.880414 -0.851464 -1.077039
H -3.140274 0.984162 0.000065
H -2.875372 -0.868122 -1.077254
H -2.875368 -0.868308 1.077059

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


